CID 9897695

Thymoctonan

Structural Information

Molecular Formula
C43H67N9O13
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C43H67N9O13/c1-24(2)19-27(45)37(58)47-29(15-16-35(54)55)40(61)50-31(22-36(56)57)38(59)46-23-34(53)52-18-10-14-33(52)42(63)48-28(13-8-9-17-44)39(60)49-30(21-26-11-6-5-7-12-26)41(62)51-32(43(64)65)20-25(3)4/h5-7,11-12,24-25,27-33H,8-10,13-23,44-45H2,1-4H3,(H,46,59)(H,47,58)(H,48,63)(H,49,60)(H,50,61)(H,51,62)(H,54,55)(H,56,57)(H,64,65)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
NYJVPTKMDYSZDU-MRNVWEPHSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

323
Patents

917.48584 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.49312 295.5
[M+Na]+ 940.47506 289.0
[M-H]- 916.47856 301.2
[M+NH4]+ 935.51966 296.4
[M+K]+ 956.44900 289.0
[M+H-H2O]+ 900.48310 270.5
[M+HCOO]- 962.48404 296.1
[M+CH3COO]- 976.49969 298.0
[M+Na-2H]- 938.46051 331.9
[M]+ 917.48529 329.7
[M]- 917.48639 329.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe